versions of pip modules for DMFTwDFT

[Yue Gu]

Dear developers:

    Recently, I have  tried to compile DMFTWDFT on several machines, but when running the LaNiO3_VASP-CSC example, there will be an ATOMD_error:

In file included from /share/apps/DMFTwDFT/python-2.7.9/lib/python2.7/site-packages/numpy/core/include/numpy/ndarraytypes.h:1822:0,
                 from /share/apps/DMFTwDFT/python-2.7.9/lib/python2.7/site-packages/numpy/core/include/numpy/ndarrayobject.h:12,
                 from /share/apps/DMFTwDFT/python-2.7.9/lib/python2.7/site-packages/numpy/core/include/numpy/arrayobject.h:4,
                 from /share/home/xlzou/.cache/weave/python27_compiled/sc_c0ecf75b478b01bd0003eb281ce148fe0.cpp:23:
/share/apps/DMFTwDFT/python-2.7.9/lib/python2.7/site-packages/numpy/core/include/numpy/npy_1_7_deprecated_api.h:17:2: warning: #warning "Using deprecated NumPy API, disable it with " "#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION" [-Wcpp]
 #warning "Using deprecated NumPy API, disable it with " \
  ^
In file included from /share/apps/DMFTwDFT/python-2.7.9/lib/python2.7/site-packages/weave/blitz/blitz/array-impl.h:37:0,
                 from /share/apps/DMFTwDFT/python-2.7.9/lib/python2.7/site-packages/weave/blitz/blitz/array.h:26,
                 from /share/home/xlzou/.cache/weave/python27_compiled/sc_c0ecf75b478b01bd0003eb281ce148fe0.cpp:11:
/share/apps/DMFTwDFT/python-2.7.9/lib/python2.7/site-packages/weave/blitz/blitz/range.h: In member function ‘bool blitz::Range::isAscendingContiguous() const’:
/share/apps/DMFTwDFT/python-2.7.9/lib/python2.7/site-packages/weave/blitz/blitz/range.h:120:34: warning: suggest parentheses around ‘&&’ within ‘||’ [-Wparentheses]
         return ((first_ < last_) && (stride_ == 1) || (first_ == last_));
                                  ^
I think this error may come from the incorrect version of Pip-Modules. 

So, can you provide the exact versions of Pip-Modules, such as matplotlib, numpy, scipy, weave, mpi4py and requests?

Many thanks!

Sincerely,

Yue Gu

[Uthpala Herath]

Dear Yue, 

I usually install these packages inside a conda environment:

These are the versions I have:

matplotlib: 2.2.5

weave : 0.17.0

scipy : 1.2.3

numpy : 1.16.6

mpi4py : 3.0.0 

requests : 2.27.1

For atomd what is important is weave and numpy.

The latter because the compilation uses f2py which comes with numpy.

Best,

Uthpala

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Uthpala Herath

PhD Candidate

Department of Physics and Astronomy

West Virginia University

Morgantown, WV 26505

Tel. (304) 216-2535

Email: ukh...@mix.wvu.edu

Website: https://uthpalaherath.github.io/